logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC05079260

 MMsINC code: MMs01584750
Type: Neutral
Formula: C22H19NO6
SMILES:   O1CCOc2c1cc(NC(=O)C(OC(=O)c1cc3c(cc1O)cccc3)C)cc2
InChI:   InChI=1/C22H19NO6/c1-13(21(25)23-16-6-7-19-20(12-16)28-9-8-27-19)29-22(26)17-10-14-4-2-3-5-15(14)11-18(17)24/h2-7,10-13,24H,8-9H2,1H3,(H,23,25)/t13-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=122.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.395 g/mol  logS: -5.85578  SlogP: 3.5006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405137  Sterimol/B1: 2.15991  Sterimol/B2: 2.33664  Sterimol/B3: 5.63603
  Sterimol/B4: 8.12211  Sterimol/L: 19.9091 
 
 Surface and Volume Properties
  Accessible surface: 666.825  Positive charged surface: 415.452  Negative charged surface: 241.016  Volume: 359.25
  Hydrophobic surface: 520.815  Hydrophilic surface: 146.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.